5H-1,4,7-benzodioxazonine

C10H9NO2 — CID 57009644

IUPAC5H-1,4,7-benzodioxazonine
SMILESC1=COc2ccccc2/N=C\CO1
InChIInChI=1S/C10H9NO2/c1-2-4-10-9(3-1)11-5-6-12-7-8-13-10/h1-5,7-8H,6H2/b8-7?,11-5-
InChIKeyCCJWWRFNXABUPJ-AGLPEERDSA-N
MW175.19 g/mol
LogP2.27
Rot. Bonds

About 5H-1,4,7-benzodioxazonine

5H-1,4,7-benzodioxazonine (PubChem CID 57009644) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 5H-1,4,7-benzodioxazonine.

Molecular Properties

Compound Name5H-1,4,7-benzodioxazonine
PubChem CID57009644
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name5H-1,4,7-benzodioxazonine
SMILESC1=COc2ccccc2/N=C\CO1
InChIInChI=1S/C10H9NO2/c1-2-4-10-9(3-1)11-5-6-12-7-8-13-10/h1-5,7-8H,6H2/b8-7?,11-5-
InChIKeyCCJWWRFNXABUPJ-AGLPEERDSA-N
XLogP2.27
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-benzodioxine
CID 158348476
(3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 71601976
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),3,6,9,11,13,16,19,22,24-decaene
CID 57186040
(6Z)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),6,18,20-tetraene
CID 163774799
benzo[d][1,3]benzoxazepine
CID 91433385
2H-1,4-benzoxazine-2-thiol
CID 141496450
5H-1-benzoxepin-4-one
CID 22442775
5H-1,4-benzodioxepine-6-carbaldehyde
CID 174892895
4H-chromene;manganese
CID 67107670
4,4-dideuterio-3H-quinoline
CID 175978097
7-chlorobenzo[b][1,4]benzoxazepine
CID 19022918
benzo[c][1,5]benzoxazepine;hydrochloride
CID 131722018

Frequently Asked Questions

What is the IUPAC name of 5H-1,4,7-benzodioxazonine?
The IUPAC name of 5H-1,4,7-benzodioxazonine (CID 57009644) is 5H-1,4,7-benzodioxazonine.
What is the SMILES notation for 5H-1,4,7-benzodioxazonine?
The canonical SMILES for 5H-1,4,7-benzodioxazonine is C1=COc2ccccc2/N=C\CO1.
What is the InChIKey of 5H-1,4,7-benzodioxazonine?
The InChIKey is CCJWWRFNXABUPJ-AGLPEERDSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-4-10-9(3-1)11-5-6-12-7-8-13-10/h1-5,7-8H,6H2/b8-7?,11-5-.
What are the key properties of 5H-1,4,7-benzodioxazonine?
5H-1,4,7-benzodioxazonine has a molecular weight of 175.19 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4,7-benzodioxazonine is sourced from PubChem (CID 57009644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).